Structure Data of Free Polyatomic Molecules
424
C 3H 7N
ED, ab initio
calculations
rg
C(1)–C(2,3)
Δ(C–C) b)
C–N
C(2,3)–H
C(1)–H
N–H
Cyclopropanamine
Cyclopropylamine
Cs assumed (anti)
NH 2
Å a)
1.514(3)
0.005 c)
1.429(8)
1.099 e)
1.104 f)
1.031 d)
θα
C–C–N
C–N–H
H–C–H
N–C–H
H–N–H
deg a)
117.2(6)
111.5 d)
114.5 e)
117.8 c)
106.0 d)
It was assumed that the molecule has Cs overall symmetry and anti conformation, where the
nitrogen lone pair is anti with respect to the C(1)–H bond. The CCC and HCH planes were
assumed to bisect each other.
The nozzle was at room temperature.
a
) Three times the estimated standard errors including
a systematic error.
b
) [C(2)–C(3)] – [C(1)–C(2,3)].
c
) Assumed at the value from HF/4-31G(N*)
calculations.
d
) Assumed at the value of methylamine.
e
) Assumed at the value of cyclopropane.
f
) Difference between the C(2,3)–H and C(1)–H bond lengths was assumed at the
value from HF/4-31G(N*) calculations.
Iijima, T., Kondou, T., Takenaka, T.: J. Mol. Struct. 445 (1998) 23.
II/25C (3, 1318)
Landolt-Börnstein
New Series II/28C